N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C21H22ClN3O2S — CID 135811325

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C21H22ClN3O2S/c1-2-25(21(27)18-10-13-6-4-3-5-7-17(13)28-18)12-19-23-16-11-14(22)8-9-15(16)20(26)24-19/h8-11H,2-7,12H2,1H3,(H,23,24,26)
InChIKeyXKGNZMOLUQHIAW-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.57
Rot. Bonds4

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 135811325) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID135811325
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C21H22ClN3O2S/c1-2-25(21(27)18-10-13-6-4-3-5-7-17(13)28-18)12-19-23-16-11-14(22)8-9-15(16)20(26)24-19/h8-11H,2-7,12H2,1H3,(H,23,24,26)
InChIKeyXKGNZMOLUQHIAW-UHFFFAOYSA-N
XLogP4.57
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 135811325) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is XKGNZMOLUQHIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-2-25(21(27)18-10-13-6-4-3-5-7-17(13)28-18)12-19-23-16-11-14(22)8-9-15(16)20(26)24-19/h8-11H,2-7,12H2,1H3,(H,23,24,26).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 135811325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).