N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C20H18FN5O4S2 — CID 135541132

IUPACN-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C20H18FN5O4S2/c1-11(27)23-17-16(24-18(29)14-3-2-8-31-14)19(30)26-20(25-17)32-10-15(28)22-9-12-4-6-13(21)7-5-12/h2-8H,9-10H2,1H3,(H,22,28)(H,24,29)(H2,23,25,26,27,30)
InChIKeyFBUXMBPZQPDFQH-UHFFFAOYSA-N
MW475.53 g/mol
LogP2.59
Rot. Bonds8

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

N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 135541132) has the molecular formula C20H18FN5O4S2 and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135541132
Molecular FormulaC20H18FN5O4S2
Molecular Weight475.53 g/mol
Exact Mass475.08
IUPAC NameN-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C20H18FN5O4S2/c1-11(27)23-17-16(24-18(29)14-3-2-8-31-14)19(30)26-20(25-17)32-10-15(28)22-9-12-4-6-13(21)7-5-12/h2-8H,9-10H2,1H3,(H,22,28)(H,24,29)(H2,23,25,26,27,30)
InChIKeyFBUXMBPZQPDFQH-UHFFFAOYSA-N
XLogP2.59
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135541132) is N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is CC(=O)Nc1nc(SCC(=O)NCc2ccc(F)cc2)[nH]c(=O)c1NC(=O)c1cccs1.
What is the InChIKey of N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is FBUXMBPZQPDFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O4S2/c1-11(27)23-17-16(24-18(29)14-3-2-8-31-14)19(30)26-20(25-17)32-10-15(28)22-9-12-4-6-13(21)7-5-12/h2-8H,9-10H2,1H3,(H,22,28)(H,24,29)(H2,23,25,26,27,30).
What are the key properties of N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).