2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

C20H16ClN3O3S2 — CID 118720108

IUPAC2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1
InChIInChI=1S/C20H16ClN3O3S2/c1-27-15-7-5-14(6-8-15)22-20-19-17(9-10-28-19)23-18(24-20)12-29(25,26)16-4-2-3-13(21)11-16/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyVXRRBVVCMXZDFE-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.07
Rot. Bonds6

About 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine

2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 118720108) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID118720108
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1
InChIInChI=1S/C20H16ClN3O3S2/c1-27-15-7-5-14(6-8-15)22-20-19-17(9-10-28-19)23-18(24-20)12-29(25,26)16-4-2-3-13(21)11-16/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyVXRRBVVCMXZDFE-UHFFFAOYSA-N
XLogP5.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine (CID 118720108) is 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is COc1ccc(Nc2nc(CS(=O)(=O)c3cccc(Cl)c3)nc3ccsc23)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is VXRRBVVCMXZDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c1-27-15-7-5-14(6-8-15)22-20-19-17(9-10-28-19)23-18(24-20)12-29(25,26)16-4-2-3-13(21)11-16/h2-11H,12H2,1H3,(H,22,23,24).
What are the key properties of 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine?
2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 445.95 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfonylmethyl]-N-(4-methoxyphenyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 118720108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).