7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one

C16H17N3O2S — CID 136961700

IUPAC7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3c(=O)[nH]c(NC(C)C)nc23)cc1
InChIInChI=1S/C16H17N3O2S/c1-9(2)17-16-18-13-12(8-22-14(13)15(20)19-16)10-4-6-11(21-3)7-5-10/h4-9H,1-3H3,(H2,17,18,19,20)
InChIKeyRVXNHVYGLJVGEN-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.48
Rot. Bonds4

About 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one

7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136961700) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136961700
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3c(=O)[nH]c(NC(C)C)nc23)cc1
InChIInChI=1S/C16H17N3O2S/c1-9(2)17-16-18-13-12(8-22-14(13)15(20)19-16)10-4-6-11(21-3)7-5-10/h4-9H,1-3H3,(H2,17,18,19,20)
InChIKeyRVXNHVYGLJVGEN-UHFFFAOYSA-N
XLogP3.48
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one (CID 136961700) is 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(-c2csc3c(=O)[nH]c(NC(C)C)nc23)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is RVXNHVYGLJVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9(2)17-16-18-13-12(8-22-14(13)15(20)19-16)10-4-6-11(21-3)7-5-10/h4-9H,1-3H3,(H2,17,18,19,20).
What are the key properties of 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one?
7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 315.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-2-(propan-2-ylamino)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136961700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).