N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C25H20N2O2S3 — CID 19299868

IUPACN-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESO=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)c1cccs1
InChIInChI=1S/C25H20N2O2S3/c28-21(24-13-6-14-30-24)16-31-18-8-5-7-17(15-18)26-25(29)27-19-9-1-3-11-22(19)32-23-12-4-2-10-20(23)27/h1-15,19,22H,16H2,(H,26,29)
InChIKeyINMLCAKWDYZJOO-UHFFFAOYSA-N
MW476.65 g/mol
LogP6.73
Rot. Bonds5

About N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 19299868) has the molecular formula C25H20N2O2S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID19299868
Molecular FormulaC25H20N2O2S3
Molecular Weight476.65 g/mol
Exact Mass476.07
IUPAC NameN-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESO=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)c1cccs1
InChIInChI=1S/C25H20N2O2S3/c28-21(24-13-6-14-30-24)16-31-18-8-5-7-17(15-18)26-25(29)27-19-9-1-3-11-22(19)32-23-12-4-2-10-20(23)27/h1-15,19,22H,16H2,(H,26,29)
InChIKeyINMLCAKWDYZJOO-UHFFFAOYSA-N
XLogP6.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299860
N-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908512
N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908491
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908554
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
N-[3-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900880
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299355
N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908570
N-[3-[2-[[3-cyano-4-methyl-5-(phenylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18912203
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641
methyl 2-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18912178
N-[3-[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18900869

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 19299868) is N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is O=C(CSc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)c1cccs1.
What is the InChIKey of N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is INMLCAKWDYZJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S3/c28-21(24-13-6-14-30-24)16-31-18-8-5-7-17(15-18)26-25(29)27-19-9-1-3-11-22(19)32-23-12-4-2-10-20(23)27/h1-15,19,22H,16H2,(H,26,29).
What are the key properties of N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 476.65 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxo-2-thiophen-2-ylethyl)sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 19299868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).