N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane

C29H28FN5O4S3 — CID 161367998

IUPACN-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
SMILESC=CC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)[C@@H](F)C1.S.S
InChIInChI=1S/C29H24FN5O4S.2H2S/c1-3-23(36)34-14-19(30)20(15-34)32-27(37)26-25-24-22(11-12-31-28(24)40-26)35(29(38)33-25)21-10-9-18(13-16(21)2)39-17-7-5-4-6-8-17;;/h3-13,19-20H,1,14-15H2,2H3,(H,32,37)(H,33,38);2*1H2/t19-,20-;;/m0../s1
InChIKeyVQBOEAPIRNBZDS-TULUPMBKSA-N
MW625.77 g/mol
LogP5.77
Rot. Bonds6

About N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane

N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane (PubChem CID 161367998) has the molecular formula C29H28FN5O4S3 and a molecular weight of 625.77 g/mol. Its IUPAC name is N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
PubChem CID161367998
Molecular FormulaC29H28FN5O4S3
Molecular Weight625.77 g/mol
Exact Mass625.13
IUPAC NameN-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
SMILESC=CC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)[C@@H](F)C1.S.S
InChIInChI=1S/C29H24FN5O4S.2H2S/c1-3-23(36)34-14-19(30)20(15-34)32-27(37)26-25-24-22(11-12-31-28(24)40-26)35(29(38)33-25)21-10-9-18(13-16(21)2)39-17-7-5-4-6-8-17;;/h3-13,19-20H,1,14-15H2,2H3,(H,32,37)(H,33,38);2*1H2/t19-,20-;;/m0../s1
InChIKeyVQBOEAPIRNBZDS-TULUPMBKSA-N
XLogP5.77
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane with MolForge

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Related Compounds

N-[(3S,4R)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129223207
N-[(4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 134606800
N-[(3R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222950
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(5S)-3-prop-2-enoyl-1,3-thiazinan-5-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 142369163
N-[(1R,2R)-2-(methylamino)cyclopentyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475470
7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129234146
N-[(1S,2S)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane
CID 160842077
N-[(1S,2R)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233813
N-[(1R,2S)-2-acetamidocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233567
N-(2-acetamidocyclohexyl)-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 146638849
N-[(3S,4R)-4-methoxy-1-methylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129222743
N-[(1S,2R)-2-aminocyclohexyl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129233572

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?
The IUPAC name of N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane (CID 161367998) is N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane.
What is the SMILES notation for N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?
The canonical SMILES for N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane is C=CC(=O)N1C[C@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)[C@@H](F)C1.S.S.
What is the InChIKey of N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?
The InChIKey is VQBOEAPIRNBZDS-TULUPMBKSA-N. The full InChI is InChI=1S/C29H24FN5O4S.2H2S/c1-3-23(36)34-14-19(30)20(15-34)32-27(37)26-25-24-22(11-12-31-28(24)40-26)35(29(38)33-25)21-10-9-18(13-16(21)2)39-17-7-5-4-6-8-17;;/h3-13,19-20H,1,14-15H2,2H3,(H,32,37)(H,33,38);2*1H2/t19-,20-;;/m0../s1.
What are the key properties of N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane?
N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane has a molecular weight of 625.77 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;sulfane is sourced from PubChem (CID 161367998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).