N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C17H23N3OS — CID 47045551

IUPACN-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCn1cc(CCNC(=O)c2cc3c(s2)CCCCCC3)cn1
InChIInChI=1S/C17H23N3OS/c1-20-12-13(11-19-20)8-9-18-17(21)16-10-14-6-4-2-3-5-7-15(14)22-16/h10-12H,2-9H2,1H3,(H,18,21)
InChIKeyOHHHZHQSUBGRMN-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.11
Rot. Bonds4

About N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 47045551) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID47045551
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC NameN-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCn1cc(CCNC(=O)c2cc3c(s2)CCCCCC3)cn1
InChIInChI=1S/C17H23N3OS/c1-20-12-13(11-19-20)8-9-18-17(21)16-10-14-6-4-2-3-5-7-15(14)22-16/h10-12H,2-9H2,1H3,(H,18,21)
InChIKeyOHHHZHQSUBGRMN-UHFFFAOYSA-N
XLogP3.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 47045551) is N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is Cn1cc(CCNC(=O)c2cc3c(s2)CCCCCC3)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is OHHHZHQSUBGRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-20-12-13(11-19-20)8-9-18-17(21)16-10-14-6-4-2-3-5-7-15(14)22-16/h10-12H,2-9H2,1H3,(H,18,21).
What are the key properties of N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 317.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 47045551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).