(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H22BrN3O3S2 — CID 124542359

IUPAC(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc2ccccc2c1Br
InChIInChI=1S/C23H22BrN3O3S2/c1-11-7-8-14-16(9-11)32-22(17(14)20(25)28)27-23(31)26-21(29)15-10-12-5-3-4-6-13(12)18(24)19(15)30-2/h3-6,10-11H,7-9H2,1-2H3,(H2,25,28)(H2,26,27,29,31)/t11-/m1/s1
InChIKeyYLNITQWUNWCZRP-LLVKDONJSA-N
MW532.49 g/mol
LogP5.02
Rot. Bonds4

About (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 124542359) has the molecular formula C23H22BrN3O3S2 and a molecular weight of 532.49 g/mol. Its IUPAC name is (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID124542359
Molecular FormulaC23H22BrN3O3S2
Molecular Weight532.49 g/mol
Exact Mass531.03
IUPAC Name(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc2ccccc2c1Br
InChIInChI=1S/C23H22BrN3O3S2/c1-11-7-8-14-16(9-11)32-22(17(14)20(25)28)27-23(31)26-21(29)15-10-12-5-3-4-6-13(12)18(24)19(15)30-2/h3-6,10-11H,7-9H2,1-2H3,(H2,25,28)(H2,26,27,29,31)/t11-/m1/s1
InChIKeyYLNITQWUNWCZRP-LLVKDONJSA-N
XLogP5.02
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019554
(6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40861015
2-[(2-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4224915
(6S)-2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30581837
(6S)-2-[(4-bromobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355197
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708
(6S)-2-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27528179
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513
(6R)-2-[(4-iodobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860982
(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 124542359) is (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc2ccccc2c1Br.
What is the InChIKey of (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is YLNITQWUNWCZRP-LLVKDONJSA-N. The full InChI is InChI=1S/C23H22BrN3O3S2/c1-11-7-8-14-16(9-11)32-22(17(14)20(25)28)27-23(31)26-21(29)15-10-12-5-3-4-6-13(12)18(24)19(15)30-2/h3-6,10-11H,7-9H2,1-2H3,(H2,25,28)(H2,26,27,29,31)/t11-/m1/s1.
What are the key properties of (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 532.49 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124542359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).