(7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one

C12H14N4OS — CID 95617650

IUPAC(7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one
SMILESC[C@H]1CC(=O)NCCN1c1ncnc2sccc12
InChIInChI=1S/C12H14N4OS/c1-8-6-10(17)13-3-4-16(8)11-9-2-5-18-12(9)15-7-14-11/h2,5,7-8H,3-4,6H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyZPSNFNGKEVUOCR-QMMMGPOBSA-N
MW262.34 g/mol
LogP1.41
Rot. Bonds1

About (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one

(7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one (PubChem CID 95617650) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one
PubChem CID95617650
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name(7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one
SMILESC[C@H]1CC(=O)NCCN1c1ncnc2sccc12
InChIInChI=1S/C12H14N4OS/c1-8-6-10(17)13-3-4-16(8)11-9-2-5-18-12(9)15-7-14-11/h2,5,7-8H,3-4,6H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyZPSNFNGKEVUOCR-QMMMGPOBSA-N
XLogP1.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-thieno[2,3-d]pyrimidin-4-ylpiperazin-2-one
CID 9113696
1-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)imidazolidin-2-one
CID 56815569
(7R)-7-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 95617591
2-methyl-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-amine
CID 115313394
4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]piperazin-2-one
CID 86923357
4-[(2R)-2-ethylpiperidin-1-yl]thieno[2,3-d]pyrimidine
CID 7838265
4-[2-(bromomethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 80676014
piperazin-1-yl-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119403348
4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine
CID 97255565
4-(2-pyrrolidin-2-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 63254204
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanamine
CID 62591385

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one?
The IUPAC name of (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one (CID 95617650) is (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one?
The canonical SMILES for (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one is C[C@H]1CC(=O)NCCN1c1ncnc2sccc12.
What is the InChIKey of (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one?
The InChIKey is ZPSNFNGKEVUOCR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8-6-10(17)13-3-4-16(8)11-9-2-5-18-12(9)15-7-14-11/h2,5,7-8H,3-4,6H2,1H3,(H,13,17)/t8-/m0/s1.
What are the key properties of (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one?
(7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one has a molecular weight of 262.34 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-1-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95617650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).