(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C20H17ClN4O2S — CID 112814626

IUPAC(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1=Cc2cc(Cl)ccc2OC1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H17ClN4O2S/c21-15-1-2-17-13(10-15)9-14(11-27-17)20(26)25-6-4-24(5-7-25)18-16-3-8-28-19(16)23-12-22-18/h1-3,8-10,12H,4-7,11H2
InChIKeyBPFMIOPEQJVDNA-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.47
Rot. Bonds2

About (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814626) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814626
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(C1=Cc2cc(Cl)ccc2OC1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H17ClN4O2S/c21-15-1-2-17-13(10-15)9-14(11-27-17)20(26)25-6-4-24(5-7-25)18-16-3-8-28-19(16)23-12-22-18/h1-3,8-10,12H,4-7,11H2
InChIKeyBPFMIOPEQJVDNA-UHFFFAOYSA-N
XLogP3.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814668
[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814460
(6-chloro-2H-chromen-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134005447
[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
(4-methylphenyl)-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)phenyl]methanone
CID 112814695
[1-(6-chloro-2H-chromene-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51257683
2-[4-(6-chloro-2H-chromene-3-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51279132
1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
CID 62046256
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814626) is (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(C1=Cc2cc(Cl)ccc2OC1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is BPFMIOPEQJVDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-15-1-2-17-13(10-15)9-14(11-27-17)20(26)25-6-4-24(5-7-25)18-16-3-8-28-19(16)23-12-22-18/h1-3,8-10,12H,4-7,11H2.
What are the key properties of (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 412.90 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).