N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide

C21H23N3O2S2 — CID 645767

IUPACN-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCC1
InChIInChI=1S/C21H23N3O2S2/c25-19-18-14-8-3-4-9-15(14)28-20(18)23-17(22-19)12-24(13-6-1-2-7-13)21(26)16-10-5-11-27-16/h5,10-11,13H,1-4,6-9,12H2,(H,22,23,25)
InChIKeyNJEJDNRNKBBJNL-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.51
Rot. Bonds4

About N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide

N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 645767) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
PubChem CID645767
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCC1
InChIInChI=1S/C21H23N3O2S2/c25-19-18-14-8-3-4-9-15(14)28-20(18)23-17(22-19)12-24(13-6-1-2-7-13)21(26)16-10-5-11-27-16/h5,10-11,13H,1-4,6-9,12H2,(H,22,23,25)
InChIKeyNJEJDNRNKBBJNL-UHFFFAOYSA-N
XLogP4.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide (CID 645767) is N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide is O=C(c1cccs1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCC1.
What is the InChIKey of N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is NJEJDNRNKBBJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-19-18-14-8-3-4-9-15(14)28-20(18)23-17(22-19)12-24(13-6-1-2-7-13)21(26)16-10-5-11-27-16/h5,10-11,13H,1-4,6-9,12H2,(H,22,23,25).
What are the key properties of N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide?
N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 413.57 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 645767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).