N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

C24H25N3O2S2 — CID 46595150

IUPACN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCC(NC(=O)c1c(-n2cccc2)sc2c1CCSC2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C24H25N3O2S2/c1-15(16-6-8-18(9-7-16)26-22(28)17-4-5-17)25-23(29)21-19-10-13-30-14-20(19)31-24(21)27-11-2-3-12-27/h2-3,6-9,11-12,15,17H,4-5,10,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyRCTBPLQBEJLZOI-UHFFFAOYSA-N
MW451.62 g/mol
LogP5.17
Rot. Bonds6

About N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 46595150) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID46595150
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC NameN-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESCC(NC(=O)c1c(-n2cccc2)sc2c1CCSC2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C24H25N3O2S2/c1-15(16-6-8-18(9-7-16)26-22(28)17-4-5-17)25-23(29)21-19-10-13-30-14-20(19)31-24(21)27-11-2-3-12-27/h2-3,6-9,11-12,15,17H,4-5,10,13-14H2,1H3,(H,25,29)(H,26,28)
InChIKeyRCTBPLQBEJLZOI-UHFFFAOYSA-N
XLogP5.17
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]phenyl]oxolane-2-carboxamide
CID 43062699
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 71889911
N-(3,4-difluorophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26736928
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CID 46671123
[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 36706847
N-[(3R)-2-oxopiperidin-3-yl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 94364027
methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate
CID 55750450
4,5-dibromo-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]thiophene-2-carboxamide
CID 55584438
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 46595150) is N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is CC(NC(=O)c1c(-n2cccc2)sc2c1CCSC2)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is RCTBPLQBEJLZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c1-15(16-6-8-18(9-7-16)26-22(28)17-4-5-17)25-23(29)21-19-10-13-30-14-20(19)31-24(21)27-11-2-3-12-27/h2-3,6-9,11-12,15,17H,4-5,10,13-14H2,1H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 46595150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).