[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid

C17H14N4O5S — CID 136647639

IUPAC[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
SMILESO=C(O)Nc1ccsc1-c1nc(C(=O)NCc2ccccc2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H14N4O5S/c22-12-11(15(23)18-8-9-4-2-1-3-5-9)20-14(21-16(12)24)13-10(6-7-27-13)19-17(25)26/h1-7,19,22H,8H2,(H,18,23)(H,25,26)(H,20,21,24)
InChIKeySIHOVPKFWHHEOV-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.22
Rot. Bonds5

About [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid

[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid (PubChem CID 136647639) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
PubChem CID136647639
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid
SMILESO=C(O)Nc1ccsc1-c1nc(C(=O)NCc2ccccc2)c(O)c(=O)[nH]1
InChIInChI=1S/C17H14N4O5S/c22-12-11(15(23)18-8-9-4-2-1-3-5-9)20-14(21-16(12)24)13-10(6-7-27-13)19-17(25)26/h1-7,19,22H,8H2,(H,18,23)(H,25,26)(H,20,21,24)
InChIKeySIHOVPKFWHHEOV-UHFFFAOYSA-N
XLogP2.22
TPSA144.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(benzylcarbamoylamino)thiophen-2-yl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434428
2-(3-benzamidothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135427952
5-hydroxy-6-oxo-2-[3-[[2-(phenylmethoxymethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434597
5-hydroxy-N-[(4-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601762
5-hydroxy-6-oxo-2-[3-[[2-(trifluoromethyl)phenyl]methylcarbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434442
5-hydroxy-6-oxo-2-[3-[(1-phenyl-2-phenylmethoxyethyl)carbamoylamino]thiophen-2-yl]-1H-pyrimidine-4-carboxylic acid
CID 135434456
5-hydroxy-2-[3-[[2-(3-methyl-1-benzothiophen-2-yl)acetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434436
5-hydroxy-2-[3-[(2-hydroxy-1-phenylethyl)carbamoylamino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434447
5-hydroxy-N-[(2-methylphenyl)methyl]-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601735
5-hydroxy-2-[3-[[2-(2-methylpropylamino)-2-phenylacetyl]amino]thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434545
4-[[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]phenyl]carbamoyl]piperidine-1-carboxylic acid
CID 136630717
N-(furan-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 135601905

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid?
The IUPAC name of [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid (CID 136647639) is [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid.
What is the SMILES notation for [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid?
The canonical SMILES for [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid is O=C(O)Nc1ccsc1-c1nc(C(=O)NCc2ccccc2)c(O)c(=O)[nH]1.
What is the InChIKey of [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid?
The InChIKey is SIHOVPKFWHHEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5S/c22-12-11(15(23)18-8-9-4-2-1-3-5-9)20-14(21-16(12)24)13-10(6-7-27-13)19-17(25)26/h1-7,19,22H,8H2,(H,18,23)(H,25,26)(H,20,21,24).
What are the key properties of [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid?
[2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid has a molecular weight of 386.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzylcarbamoyl)-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]thiophen-3-yl]carbamic acid is sourced from PubChem (CID 136647639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).