N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

C18H13N3O3S2 — CID 135601805

IUPACN-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1cc2ccccc2s1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C18H13N3O3S2/c22-15-14(20-16(21-18(15)24)13-6-3-7-25-13)17(23)19-9-11-8-10-4-1-2-5-12(10)26-11/h1-8,22H,9H2,(H,19,23)(H,20,21,24)
InChIKeyFYXXIVCLXLOWRN-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.35
Rot. Bonds4

About N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide

N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 135601805) has the molecular formula C18H13N3O3S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID135601805
Molecular FormulaC18H13N3O3S2
Molecular Weight383.45 g/mol
Exact Mass383.04
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NCc1cc2ccccc2s1)c1nc(-c2cccs2)[nH]c(=O)c1O
InChIInChI=1S/C18H13N3O3S2/c22-15-14(20-16(21-18(15)24)13-6-3-7-25-13)17(23)19-9-11-8-10-4-1-2-5-12(10)26-11/h1-8,22H,9H2,(H,19,23)(H,20,21,24)
InChIKeyFYXXIVCLXLOWRN-UHFFFAOYSA-N
XLogP3.35
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide (CID 135601805) is N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is O=C(NCc1cc2ccccc2s1)c1nc(-c2cccs2)[nH]c(=O)c1O.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is FYXXIVCLXLOWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S2/c22-15-14(20-16(21-18(15)24)13-6-3-7-25-13)17(23)19-9-11-8-10-4-1-2-5-12(10)26-11/h1-8,22H,9H2,(H,19,23)(H,20,21,24).
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide?
N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 135601805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).