(7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C20H24N4O2S3 — CID 41272512

IUPAC(7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2c(sc3ncnc(NCc4ccc(S(=O)(=O)N5CCCC5)s4)c23)C1
InChIInChI=1S/C20H24N4O2S3/c1-13-4-6-15-16(10-13)28-20-18(15)19(22-12-23-20)21-11-14-5-7-17(27-14)29(25,26)24-8-2-3-9-24/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyMDBFTMCGFBFYQG-CYBMUJFWSA-N
MW448.64 g/mol
LogP4.27
Rot. Bonds5

About (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 41272512) has the molecular formula C20H24N4O2S3 and a molecular weight of 448.64 g/mol. Its IUPAC name is (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID41272512
Molecular FormulaC20H24N4O2S3
Molecular Weight448.64 g/mol
Exact Mass448.11
IUPAC Name(7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H]1CCc2c(sc3ncnc(NCc4ccc(S(=O)(=O)N5CCCC5)s4)c23)C1
InChIInChI=1S/C20H24N4O2S3/c1-13-4-6-15-16(10-13)28-20-18(15)19(22-12-23-20)21-11-14-5-7-17(27-14)29(25,26)24-8-2-3-9-24/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyMDBFTMCGFBFYQG-CYBMUJFWSA-N
XLogP4.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 41272512) is (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@@H]1CCc2c(sc3ncnc(NCc4ccc(S(=O)(=O)N5CCCC5)s4)c23)C1.
What is the InChIKey of (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MDBFTMCGFBFYQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N4O2S3/c1-13-4-6-15-16(10-13)28-20-18(15)19(22-12-23-20)21-11-14-5-7-17(27-14)29(25,26)24-8-2-3-9-24/h5,7,12-13H,2-4,6,8-11H2,1H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 448.64 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 41272512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).