3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride

C36H37ClN4O6S2 — CID 70206774

IUPAC3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2.Cc1cccc2sc(C(=O)O)c(N)c12.Cl
InChIInChI=1S/C26H27N3O4S.C10H9NO2S.ClH/c1-32-19-8-6-9-20-22(19)18-14-28(13-16(18)15-33-20)11-4-5-12-29-25(30)24-23(27-26(29)31)17-7-2-3-10-21(17)34-24;1-5-3-2-4-6-7(5)8(11)9(14-6)10(12)13;/h2-3,6-10,16,18H,4-5,11-15H2,1H3,(H,27,31);2-4H,11H2,1H3,(H,12,13);1H/t16-,18-;;/m1../s1
InChIKeyPZFTWUAYNIERSH-XMHBETNISA-N
MW721.30 g/mol
LogP6.71
Rot. Bonds7

About 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride

3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride (PubChem CID 70206774) has the molecular formula C36H37ClN4O6S2 and a molecular weight of 721.30 g/mol. Its IUPAC name is 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride
PubChem CID70206774
Molecular FormulaC36H37ClN4O6S2
Molecular Weight721.30 g/mol
Exact Mass720.18
IUPAC Name3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2.Cc1cccc2sc(C(=O)O)c(N)c12.Cl
InChIInChI=1S/C26H27N3O4S.C10H9NO2S.ClH/c1-32-19-8-6-9-20-22(19)18-14-28(13-16(18)15-33-20)11-4-5-12-29-25(30)24-23(27-26(29)31)17-7-2-3-10-21(17)34-24;1-5-3-2-4-6-7(5)8(11)9(14-6)10(12)13;/h2-3,6-10,16,18H,4-5,11-15H2,1H3,(H,27,31);2-4H,11H2,1H3,(H,12,13);1H/t16-,18-;;/m1../s1
InChIKeyPZFTWUAYNIERSH-XMHBETNISA-N
XLogP6.71
TPSA139.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.30
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride 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 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride (CID 70206774) is 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride is COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2.Cc1cccc2sc(C(=O)O)c(N)c12.Cl.
What is the InChIKey of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride?
The InChIKey is PZFTWUAYNIERSH-XMHBETNISA-N. The full InChI is InChI=1S/C26H27N3O4S.C10H9NO2S.ClH/c1-32-19-8-6-9-20-22(19)18-14-28(13-16(18)15-33-20)11-4-5-12-29-25(30)24-23(27-26(29)31)17-7-2-3-10-21(17)34-24;1-5-3-2-4-6-7(5)8(11)9(14-6)10(12)13;/h2-3,6-10,16,18H,4-5,11-15H2,1H3,(H,27,31);2-4H,11H2,1H3,(H,12,13);1H/t16-,18-;;/m1../s1.
What are the key properties of 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride?
3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride has a molecular weight of 721.30 g/mol, XLogP of 6.71, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70206774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).