7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine

C16H13BrClN3O3S2 — CID 158854313

IUPAC7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine
SMILESCOc1ncc(-c2nc(Cl)nc3c(Br)csc23)cc1CS(=O)(=O)C1CC1
InChIInChI=1S/C16H13BrClN3O3S2/c1-24-15-9(7-26(22,23)10-2-3-10)4-8(5-19-15)12-14-13(11(17)6-25-14)21-16(18)20-12/h4-6,10H,2-3,7H2,1H3
InChIKeyONACYGZKVHUCFV-UHFFFAOYSA-N
MW474.79 g/mol
LogP4.26
Rot. Bonds5

About 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine

7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine (PubChem CID 158854313) has the molecular formula C16H13BrClN3O3S2 and a molecular weight of 474.79 g/mol. Its IUPAC name is 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine
PubChem CID158854313
Molecular FormulaC16H13BrClN3O3S2
Molecular Weight474.79 g/mol
Exact Mass472.93
IUPAC Name7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine
SMILESCOc1ncc(-c2nc(Cl)nc3c(Br)csc23)cc1CS(=O)(=O)C1CC1
InChIInChI=1S/C16H13BrClN3O3S2/c1-24-15-9(7-26(22,23)10-2-3-10)4-8(5-19-15)12-14-13(11(17)6-25-14)21-16(18)20-12/h4-6,10H,2-3,7H2,1H3
InChIKeyONACYGZKVHUCFV-UHFFFAOYSA-N
XLogP4.26
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.79
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine?
The IUPAC name of 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine (CID 158854313) is 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine is COc1ncc(-c2nc(Cl)nc3c(Br)csc23)cc1CS(=O)(=O)C1CC1.
What is the InChIKey of 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine?
The InChIKey is ONACYGZKVHUCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O3S2/c1-24-15-9(7-26(22,23)10-2-3-10)4-8(5-19-15)12-14-13(11(17)6-25-14)21-16(18)20-12/h4-6,10H,2-3,7H2,1H3.
What are the key properties of 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine?
7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine has a molecular weight of 474.79 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 158854313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).