ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate

C15H17N5O4S — CID 163434261

IUPACethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1cnn2c1NCCC2
InChIInChI=1S/C15H17N5O4S/c1-2-24-15(23)19-12(21)9-4-7-25-14(9)18-13(22)10-8-17-20-6-3-5-16-11(10)20/h4,7-8,16H,2-3,5-6H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyATCHXCPSDPIVAX-UHFFFAOYSA-N
MW363.40 g/mol
LogP1.90
Rot. Bonds4

About ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate

ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate (PubChem CID 163434261) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate
PubChem CID163434261
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Nameethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1ccsc1NC(=O)c1cnn2c1NCCC2
InChIInChI=1S/C15H17N5O4S/c1-2-24-15(23)19-12(21)9-4-7-25-14(9)18-13(22)10-8-17-20-6-3-5-16-11(10)20/h4,7-8,16H,2-3,5-6H2,1H3,(H,18,22)(H,19,21,23)
InChIKeyATCHXCPSDPIVAX-UHFFFAOYSA-N
XLogP1.90
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate (CID 163434261) is ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1ccsc1NC(=O)c1cnn2c1NCCC2.
What is the InChIKey of ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate?
The InChIKey is ATCHXCPSDPIVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-2-24-15(23)19-12(21)9-4-7-25-14(9)18-13(22)10-8-17-20-6-3-5-16-11(10)20/h4,7-8,16H,2-3,5-6H2,1H3,(H,18,22)(H,19,21,23).
What are the key properties of ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate?
ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate has a molecular weight of 363.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonylamino)thiophene-3-carbonyl]carbamate is sourced from PubChem (CID 163434261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).