7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione

C20H22N4O2S — CID 59074322

IUPAC7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cc3c(s2)CCCC3CN)ncc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C20H22N4O2S/c1-10-17(16-7-13-11(8-21)3-2-4-15(13)27-16)22-9-14-18(10)24(12-5-6-12)20(26)23-19(14)25/h7,9,11-12H,2-6,8,21H2,1H3,(H,23,25,26)
InChIKeySROXRKUNCHAEMT-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.84
Rot. Bonds3

About 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione

7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 59074322) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID59074322
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cc3c(s2)CCCC3CN)ncc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C20H22N4O2S/c1-10-17(16-7-13-11(8-21)3-2-4-15(13)27-16)22-9-14-18(10)24(12-5-6-12)20(26)23-19(14)25/h7,9,11-12H,2-6,8,21H2,1H3,(H,23,25,26)
InChIKeySROXRKUNCHAEMT-UHFFFAOYSA-N
XLogP2.84
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione (CID 59074322) is 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione is Cc1c(-c2cc3c(s2)CCCC3CN)ncc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is SROXRKUNCHAEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-10-17(16-7-13-11(8-21)3-2-4-15(13)27-16)22-9-14-18(10)24(12-5-6-12)20(26)23-19(14)25/h7,9,11-12H,2-6,8,21H2,1H3,(H,23,25,26).
What are the key properties of 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione?
7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 382.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 59074322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).