2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

C19H20ClN3O2S2 — CID 3317215

IUPAC2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C19H20ClN3O2S2/c1-3-22(4-2)16(24)12-27-19-21-15-9-10-26-17(15)18(25)23(19)11-13-7-5-6-8-14(13)20/h5-10H,3-4,11-12H2,1-2H3
InChIKeyDHFQKVSVLPOKNY-UHFFFAOYSA-N
MW421.98 g/mol
LogP4.12
Rot. Bonds7

About 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide

2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 3317215) has the molecular formula C19H20ClN3O2S2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID3317215
Molecular FormulaC19H20ClN3O2S2
Molecular Weight421.98 g/mol
Exact Mass421.07
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl
InChIInChI=1S/C19H20ClN3O2S2/c1-3-22(4-2)16(24)12-27-19-21-15-9-10-26-17(15)18(25)23(19)11-13-7-5-6-8-14(13)20/h5-10H,3-4,11-12H2,1-2H3
InChIKeyDHFQKVSVLPOKNY-UHFFFAOYSA-N
XLogP4.12
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.98
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide (CID 3317215) is 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is DHFQKVSVLPOKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S2/c1-3-22(4-2)16(24)12-27-19-21-15-9-10-26-17(15)18(25)23(19)11-13-7-5-6-8-14(13)20/h5-10H,3-4,11-12H2,1-2H3.
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide?
2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 421.98 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 3317215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).