3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate

C34H29ClF4N4O6S2 — CID 159423887

IUPAC3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate
SMILESCOC(=O)Cl.COC(=O)NC1CSc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.NC1CSc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C17H14F2N2O3S.C15H12F2N2OS.C2H3ClO2/c1-24-17(23)21-14-8-25-15-10(14)3-2-4-11(15)16(22)20-9-5-6-12(18)13(19)7-9;16-11-5-4-8(6-12(11)17)19-15(20)10-3-1-2-9-13(18)7-21-14(9)10;1-5-2(3)4/h2-7,14H,8H2,1H3,(H,20,22)(H,21,23);1-6,13H,7,18H2,(H,19,20);1H3
InChIKeyLQCGTQIDRQPXEN-UHFFFAOYSA-N
MW765.21 g/mol
LogP8.03
Rot. Bonds5

About 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate

3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate (PubChem CID 159423887) has the molecular formula C34H29ClF4N4O6S2 and a molecular weight of 765.21 g/mol. Its IUPAC name is 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate.

Molecular Properties

Compound Name3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate
PubChem CID159423887
Molecular FormulaC34H29ClF4N4O6S2
Molecular Weight765.21 g/mol
Exact Mass764.12
IUPAC Name3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate
SMILESCOC(=O)Cl.COC(=O)NC1CSc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.NC1CSc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21
InChIInChI=1S/C17H14F2N2O3S.C15H12F2N2OS.C2H3ClO2/c1-24-17(23)21-14-8-25-15-10(14)3-2-4-11(15)16(22)20-9-5-6-12(18)13(19)7-9;16-11-5-4-8(6-12(11)17)19-15(20)10-3-1-2-9-13(18)7-21-14(9)10;1-5-2(3)4/h2-7,14H,8H2,1H3,(H,20,22)(H,21,23);1-6,13H,7,18H2,(H,19,20);1H3
InChIKeyLQCGTQIDRQPXEN-UHFFFAOYSA-N
XLogP8.03
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.21
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate 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

3-methoxypropyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139340331
methyl N-[(4S)-8-[(3-chloro-4-fluorophenyl)carbamoyl]-5-fluoro-3,4-dihydro-2H-thiochromen-4-yl]carbamate
CID 139340173
methyl N-[(1R,2R)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methoxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142433551
3-amino-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 150244858
N-(3,4-difluorophenyl)-2,3-difluorobenzamide
CID 62648495
(3-chloro-2-pyridinyl)methyl N-[(4S)-8-[(3,4-difluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamate;hydrochloride
CID 142306109
[(1R,2R)-4-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methoxy-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 154032167
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280
pyridin-2-ylmethyl N-[8-[(3-chloro-4-fluorophenyl)carbamoyl]-1-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 134348665
(1S)-1-[[(S)-tert-butylsulfinyl]amino]-N-(3,4-difluorophenyl)-2,3-dihydro-1H-indene-4-carboxamide
CID 142433432
methyl 2-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222267

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate?
The IUPAC name of 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate (CID 159423887) is 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate.
What is the SMILES notation for 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate?
The canonical SMILES for 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate is COC(=O)Cl.COC(=O)NC1CSc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.NC1CSc2c(C(=O)Nc3ccc(F)c(F)c3)cccc21.
What is the InChIKey of 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate?
The InChIKey is LQCGTQIDRQPXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O3S.C15H12F2N2OS.C2H3ClO2/c1-24-17(23)21-14-8-25-15-10(14)3-2-4-11(15)16(22)20-9-5-6-12(18)13(19)7-9;16-11-5-4-8(6-12(11)17)19-15(20)10-3-1-2-9-13(18)7-21-14(9)10;1-5-2(3)4/h2-7,14H,8H2,1H3,(H,20,22)(H,21,23);1-6,13H,7,18H2,(H,19,20);1H3.
What are the key properties of 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate?
3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate has a molecular weight of 765.21 g/mol, XLogP of 8.03, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4-difluorophenyl)-2,3-dihydro-1-benzothiophene-7-carboxamide;methyl carbonochloridate;methyl N-[7-[(3,4-difluorophenyl)carbamoyl]-2,3-dihydro-1-benzothiophen-3-yl]carbamate is sourced from PubChem (CID 159423887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).