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

C14H13N7O3S3 — CID 135439805

IUPACN-[4-amino-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)s1
InChIInChI=1S/C14H13N7O3S3/c1-6-20-21-14(27-6)16-8(22)5-26-13-18-10(15)9(12(24)19-13)17-11(23)7-3-2-4-25-7/h2-4H,5H2,1H3,(H,17,23)(H,16,21,22)(H3,15,18,19,24)
InChIKeyZVTIXPWTUZKYPU-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.56
Rot. Bonds6

About N-[4-amino-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-amino-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 135439805) has the molecular formula C14H13N7O3S3 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[4-amino-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-amino-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135439805
Molecular FormulaC14H13N7O3S3
Molecular Weight423.51 g/mol
Exact Mass423.02
IUPAC NameN-[4-amino-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)s1
InChIInChI=1S/C14H13N7O3S3/c1-6-20-21-14(27-6)16-8(22)5-26-13-18-10(15)9(12(24)19-13)17-11(23)7-3-2-4-25-7/h2-4H,5H2,1H3,(H,17,23)(H,16,21,22)(H3,15,18,19,24)
InChIKeyZVTIXPWTUZKYPU-UHFFFAOYSA-N
XLogP1.56
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-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-amino-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135439805) is N-[4-amino-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-amino-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-amino-2-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is Cc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[nH]2)s1.
What is the InChIKey of N-[4-amino-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 ZVTIXPWTUZKYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O3S3/c1-6-20-21-14(27-6)16-8(22)5-26-13-18-10(15)9(12(24)19-13)17-11(23)7-3-2-4-25-7/h2-4H,5H2,1H3,(H,17,23)(H,16,21,22)(H3,15,18,19,24).
What are the key properties of N-[4-amino-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-amino-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 423.51 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-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 135439805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).