N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C16H15N7O4S3 — CID 135541104

IUPACN-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCC(=O)Nc2nnc(C)s2)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C16H15N7O4S3/c1-7(24)17-12-11(19-13(26)9-4-3-5-28-9)14(27)21-15(20-12)29-6-10(25)18-16-23-22-8(2)30-16/h3-5H,6H2,1-2H3,(H,19,26)(H,18,23,25)(H2,17,20,21,24,27)
InChIKeyNYBVPXDUEOTWMZ-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.93
Rot. Bonds7

About N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 135541104) has the molecular formula C16H15N7O4S3 and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135541104
Molecular FormulaC16H15N7O4S3
Molecular Weight465.54 g/mol
Exact Mass465.03
IUPAC NameN-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCC(=O)Nc2nnc(C)s2)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C16H15N7O4S3/c1-7(24)17-12-11(19-13(26)9-4-3-5-28-9)14(27)21-15(20-12)29-6-10(25)18-16-23-22-8(2)30-16/h3-5H,6H2,1-2H3,(H,19,26)(H,18,23,25)(H2,17,20,21,24,27)
InChIKeyNYBVPXDUEOTWMZ-UHFFFAOYSA-N
XLogP1.93
TPSA158.83 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135541104) is N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is CC(=O)Nc1nc(SCC(=O)Nc2nnc(C)s2)[nH]c(=O)c1NC(=O)c1cccs1.
What is the InChIKey of N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is NYBVPXDUEOTWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O4S3/c1-7(24)17-12-11(19-13(26)9-4-3-5-28-9)14(27)21-15(20-12)29-6-10(25)18-16-23-22-8(2)30-16/h3-5H,6H2,1-2H3,(H,19,26)(H,18,23,25)(H2,17,20,21,24,27).
What are the key properties of N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135541104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).