4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine

C16H21N3S — CID 97255565

IUPAC4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCCC[C@H]3CCCC[C@@H]32)c2ccsc2n1
InChIInChI=1S/C16H21N3S/c1-2-7-14-12(5-1)6-3-4-9-19(14)15-13-8-10-20-16(13)18-11-17-15/h8,10-12,14H,1-7,9H2/t12-,14+/m1/s1
InChIKeyLLQLFYBEHSXELS-OCCSQVGLSA-N
MW287.43 g/mol
LogP4.24
Rot. Bonds1

About 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine

4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 97255565) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID97255565
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1nc(N2CCCC[C@H]3CCCC[C@@H]32)c2ccsc2n1
InChIInChI=1S/C16H21N3S/c1-2-7-14-12(5-1)6-3-4-9-19(14)15-13-8-10-20-16(13)18-11-17-15/h8,10-12,14H,1-7,9H2/t12-,14+/m1/s1
InChIKeyLLQLFYBEHSXELS-OCCSQVGLSA-N
XLogP4.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-pyrrolidin-2-ylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 63254204
1-thieno[2,3-d]pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 43140039
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
2-[(2S)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-2-yl]ethanol
CID 8008870
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanamine
CID 62591385
4-[2-(3-chloropropyl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 63390203
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)thieno[2,3-d]pyrimidine
CID 103321337
4-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 56778089
(2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 94207481
(4-aminopiperidin-1-yl)-(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methanone
CID 119376355

Frequently Asked Questions

What is the IUPAC name of 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 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) is 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine is c1nc(N2CCCC[C@H]3CCCC[C@@H]32)c2ccsc2n1.
What is the InChIKey of 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is LLQLFYBEHSXELS-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H21N3S/c1-2-7-14-12(5-1)6-3-4-9-19(14)15-13-8-10-20-16(13)18-11-17-15/h8,10-12,14H,1-7,9H2/t12-,14+/m1/s1.
What are the key properties of 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine?
4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 287.43 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5aR,9aS)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 97255565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).