N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C18H16ClN5O3S2 — CID 135482533

IUPACN-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H16ClN5O3S2/c1-9-4-5-10(7-11(9)19)21-13(25)8-29-18-23-15(20)14(17(27)24-18)22-16(26)12-3-2-6-28-12/h2-7H,8H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)
InChIKeyCJAABEZEWFHWAU-UHFFFAOYSA-N
MW449.95 g/mol
LogP3.36
Rot. Bonds6

About N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 135482533) has the molecular formula C18H16ClN5O3S2 and a molecular weight of 449.95 g/mol. Its IUPAC name is N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135482533
Molecular FormulaC18H16ClN5O3S2
Molecular Weight449.95 g/mol
Exact Mass449.04
IUPAC NameN-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H16ClN5O3S2/c1-9-4-5-10(7-11(9)19)21-13(25)8-29-18-23-15(20)14(17(27)24-18)22-16(26)12-3-2-6-28-12/h2-7H,8H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27)
InChIKeyCJAABEZEWFHWAU-UHFFFAOYSA-N
XLogP3.36
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135482533) is N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is Cc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is CJAABEZEWFHWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S2/c1-9-4-5-10(7-11(9)19)21-13(25)8-29-18-23-15(20)14(17(27)24-18)22-16(26)12-3-2-6-28-12/h2-7H,8H2,1H3,(H,21,25)(H,22,26)(H3,20,23,24,27).
What are the key properties of N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 449.95 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135482533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).