4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C16H17N3O2S — CID 97218624

IUPAC4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)[C@H]2SCCc3ccccc32)cc1C(N)=O
InChIInChI=1S/C16H17N3O2S/c1-19-9-11(8-13(19)15(17)20)18-16(21)14-12-5-3-2-4-10(12)6-7-22-14/h2-5,8-9,14H,6-7H2,1H3,(H2,17,20)(H,18,21)/t14-/m0/s1
InChIKeyFYYOWAZNYQFUKK-AWEZNQCLSA-N
MW315.40 g/mol
LogP2.09
Rot. Bonds3

About 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide

4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 97218624) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID97218624
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)[C@H]2SCCc3ccccc32)cc1C(N)=O
InChIInChI=1S/C16H17N3O2S/c1-19-9-11(8-13(19)15(17)20)18-16(21)14-12-5-3-2-4-10(12)6-7-22-14/h2-5,8-9,14H,6-7H2,1H3,(H2,17,20)(H,18,21)/t14-/m0/s1
InChIKeyFYYOWAZNYQFUKK-AWEZNQCLSA-N
XLogP2.09
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide
CID 75374650
1-methyl-4-[[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]amino]pyrrole-2-carboxamide
CID 95617018
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
2-[4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)pyrazol-1-yl]-2-methylpropanoic acid
CID 120696310
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 120605171
(2R)-2-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)propanoic acid
CID 119244164
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778
N-[3-(methylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119433658
2-[[(1R)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704794
2-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]acetic acid
CID 124704816
N-(4-aminocyclohexyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119478498

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 97218624) is 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)[C@H]2SCCc3ccccc32)cc1C(N)=O.
What is the InChIKey of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is FYYOWAZNYQFUKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-19-9-11(8-13(19)15(17)20)18-16(21)14-12-5-3-2-4-10(12)6-7-22-14/h2-5,8-9,14H,6-7H2,1H3,(H2,17,20)(H,18,21)/t14-/m0/s1.
What are the key properties of 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 97218624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).