N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

C16H13N5O6S2 — CID 2082661

IUPACN-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESO=C(NNC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C16H13N5O6S2/c22-12-8-11(17-16(25)18-12)15(24)20-19-14(23)9-3-5-10(6-4-9)21-29(26,27)13-2-1-7-28-13/h1-8,21H,(H,19,23)(H,20,24)(H2,17,18,22,25)
InChIKeyAIRJCKLHBAGPRR-UHFFFAOYSA-N
MW435.44 g/mol
LogP0.00
Rot. Bonds5

About N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 2082661) has the molecular formula C16H13N5O6S2 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID2082661
Molecular FormulaC16H13N5O6S2
Molecular Weight435.44 g/mol
Exact Mass435.03
IUPAC NameN-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESO=C(NNC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C16H13N5O6S2/c22-12-8-11(17-16(25)18-12)15(24)20-19-14(23)9-3-5-10(6-4-9)21-29(26,27)13-2-1-7-28-13/h1-8,21H,(H,19,23)(H,20,24)(H2,17,18,22,25)
InChIKeyAIRJCKLHBAGPRR-UHFFFAOYSA-N
XLogP0.00
TPSA170.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 50.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(2-bromo-5-methoxybenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 24982596
N-[4-[[(5-bromofuran-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 4802460
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 26872757
N-ethoxy-4-(thiophen-2-ylsulfonylamino)benzamide
CID 17470879
methyl 2-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]acetate
CID 8840841
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]thiophene-2-sulfonamide
CID 24703518
N-(6-methylheptan-2-yl)-4-(thiophen-2-ylsulfonylamino)benzamide
CID 46515976
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 135745545
N-[[3-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55727615
N-[[4-(methoxymethyl)phenyl]methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 37316745
4-[2-[4-(thiophen-2-ylsulfonylamino)phenoxy]ethoxy]benzoic acid
CID 68690746
N-[4-methyl-3-(trifluoromethyl)phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 55490725

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (CID 2082661) is N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is O=C(NNC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccc(NS(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is AIRJCKLHBAGPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O6S2/c22-12-8-11(17-16(25)18-12)15(24)20-19-14(23)9-3-5-10(6-4-9)21-29(26,27)13-2-1-7-28-13/h1-8,21H,(H,19,23)(H,20,24)(H2,17,18,22,25).
What are the key properties of N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 435.44 g/mol, XLogP of 0.00, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 2082661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).