4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide

C11H13N3O3S — CID 167985038

IUPAC4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N=S2(=O)CCC(O)CC2)c1
InChIInChI=1S/C11H13N3O3S/c12-6-8-5-10(13-7-8)11(16)14-18(17)3-1-9(15)2-4-18/h5,7,9,13,15H,1-4H2
InChIKeyUSSGWHQIDSYRNX-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.65
Rot. Bonds1

About 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide

4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide (PubChem CID 167985038) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide
PubChem CID167985038
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide
SMILESN#Cc1c[nH]c(C(=O)N=S2(=O)CCC(O)CC2)c1
InChIInChI=1S/C11H13N3O3S/c12-6-8-5-10(13-7-8)11(16)14-18(17)3-1-9(15)2-4-18/h5,7,9,13,15H,1-4H2
InChIKeyUSSGWHQIDSYRNX-UHFFFAOYSA-N
XLogP0.65
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(4-cyanothian-4-yl)-1-methyl-1H-pyrrole-2-carboxamide
CID 75389915
4-cyano-N-(thiolan-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 71921325
4-cyano-N-[(3S,4S)-4-hydroxyoxan-3-yl]-1H-pyrrole-2-carboxamide
CID 164634246
3-Methyl-3-oxo-3lambda6-thia-4,7-diazabicyclo[4.3.0]nona-1(6),3,8-trien-5-one
CID 155432071
N-[2-(2-hydroxyethylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
CID 43502574
5-cyano-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
CID 55229987
5-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2-carboxamide
CID 55230949
5-cyano-N-(1,1-dioxothiolan-3-yl)pyridine-2-carboxamide
CID 63717841
N-[2-(3-hydroxy-2-methylpropyl)sulfanylacetyl]-1H-pyrrole-2-carboxamide
CID 66103556
N-[2-(3-hydroxypropylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
CID 66114962
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1H-pyrrole-2-carboxamide
CID 66136808
5-(2,2-dimethyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71855092

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide (CID 167985038) is 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide is N#Cc1c[nH]c(C(=O)N=S2(=O)CCC(O)CC2)c1.
What is the InChIKey of 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide?
The InChIKey is USSGWHQIDSYRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-6-8-5-10(13-7-8)11(16)14-18(17)3-1-9(15)2-4-18/h5,7,9,13,15H,1-4H2.
What are the key properties of 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide?
4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide has a molecular weight of 267.31 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-hydroxy-1-oxothian-1-ylidene)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 167985038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).