(2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide

C26H25ClIN3O3S — CID 155031092

IUPAC(2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide
SMILESCc1cc2c(c(Cl)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)I)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H25ClIN3O3S/c1-16-12-18-15-31(14-17-6-3-2-4-7-17)10-9-19(18)23(27)22(16)26(34)30-20(24(28)32)13-29-25(33)21-8-5-11-35-21/h2-8,11-12,20H,9-10,13-15H2,1H3,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyJSZQWRDTZFRRLP-FQEVSTJZSA-N
MW621.93 g/mol
LogP4.76
Rot. Bonds8

About (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide

(2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide (PubChem CID 155031092) has the molecular formula C26H25ClIN3O3S and a molecular weight of 621.93 g/mol. Its IUPAC name is (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide.

Molecular Properties

Compound Name(2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide
PubChem CID155031092
Molecular FormulaC26H25ClIN3O3S
Molecular Weight621.93 g/mol
Exact Mass621.03
IUPAC Name(2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide
SMILESCc1cc2c(c(Cl)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)I)CCN(Cc1ccccc1)C2
InChIInChI=1S/C26H25ClIN3O3S/c1-16-12-18-15-31(14-17-6-3-2-4-7-17)10-9-19(18)23(27)22(16)26(34)30-20(24(28)32)13-29-25(33)21-8-5-11-35-21/h2-8,11-12,20H,9-10,13-15H2,1H3,(H,29,33)(H,30,34)/t20-/m0/s1
InChIKeyJSZQWRDTZFRRLP-FQEVSTJZSA-N
XLogP4.76
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5,7-dichloro-2-(2,3,6,7-tetrahydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 129141648
N-[(1-benzylpiperidin-4-ylidene)amino]thiophene-2-carboxamide
CID 3516684
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
(2-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-thiophen-2-ylmethanone
CID 10155112
N-(3-phenyl-2-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
CID 110403885
2-[[5,7-dichloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-2-methyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 143797588
N-[(1S,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181343
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 3245545
N-[(1R,2R)-1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiophene-2-carboxamide
CID 29181337
(2S)-4-[5,7-dichloro-2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-4-oxo-2-[(thiophene-2-carbonylamino)methyl]butanoic acid
CID 138636734
methyl 2-[[2,6-dimethyl-4-(1-naphthalen-1-ylethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 22661325
N-[1-[(1-benzylpiperidin-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55484698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide?
The IUPAC name of (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide (CID 155031092) is (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide.
What is the SMILES notation for (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide?
The canonical SMILES for (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide is Cc1cc2c(c(Cl)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)I)CCN(Cc1ccccc1)C2.
What is the InChIKey of (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide?
The InChIKey is JSZQWRDTZFRRLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H25ClIN3O3S/c1-16-12-18-15-31(14-17-6-3-2-4-7-17)10-9-19(18)23(27)22(16)26(34)30-20(24(28)32)13-29-25(33)21-8-5-11-35-21/h2-8,11-12,20H,9-10,13-15H2,1H3,(H,29,33)(H,30,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide?
(2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide has a molecular weight of 621.93 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-benzyl-5-chloro-7-methyl-3,4-dihydro-1H-isoquinoline-6-carbonyl)amino]-3-(thiophene-2-carbonylamino)propanoyl iodide is sourced from PubChem (CID 155031092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).