N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C17H14N6O5S2 — CID 86261548

IUPACN-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESNc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C17H14N6O5S2/c18-14-13(20-15(25)11-2-1-7-29-11)16(26)22-17(21-14)30-8-12(24)19-9-3-5-10(6-4-9)23(27)28/h1-7H,8H2,(H,19,24)(H,20,25)(H3,18,21,22,26)
InChIKeyOLIGKQAWSOMCGE-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.30
Rot. Bonds7

About N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 86261548) has the molecular formula C17H14N6O5S2 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID86261548
Molecular FormulaC17H14N6O5S2
Molecular Weight446.47 g/mol
Exact Mass446.05
IUPAC NameN-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESNc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C17H14N6O5S2/c18-14-13(20-15(25)11-2-1-7-29-11)16(26)22-17(21-14)30-8-12(24)19-9-3-5-10(6-4-9)23(27)28/h1-7H,8H2,(H,19,24)(H,20,25)(H3,18,21,22,26)
InChIKeyOLIGKQAWSOMCGE-UHFFFAOYSA-N
XLogP2.30
TPSA173.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 86261548) is N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1cccs1.
What is the InChIKey of N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is OLIGKQAWSOMCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5S2/c18-14-13(20-15(25)11-2-1-7-29-11)16(26)22-17(21-14)30-8-12(24)19-9-3-5-10(6-4-9)23(27)28/h1-7H,8H2,(H,19,24)(H,20,25)(H3,18,21,22,26).
What are the key properties of N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 86261548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).