(6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H22BrN3O3S2 — CID 40861015

IUPAC(6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
InChIInChI=1S/C20H22BrN3O3S2/c1-9-4-5-12-14(6-9)29-19(15(12)17(22)25)24-20(28)23-18(26)13-8-11(21)7-10(2)16(13)27-3/h7-9H,4-6H2,1-3H3,(H2,22,25)(H2,23,24,26,28)/t9-/m0/s1
InChIKeyHKRUENZFYNIWST-VIFPVBQESA-N
MW496.45 g/mol
LogP4.18
Rot. Bonds4

About (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40861015) has the molecular formula C20H22BrN3O3S2 and a molecular weight of 496.45 g/mol. Its IUPAC name is (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40861015
Molecular FormulaC20H22BrN3O3S2
Molecular Weight496.45 g/mol
Exact Mass495.03
IUPAC Name(6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
InChIInChI=1S/C20H22BrN3O3S2/c1-9-4-5-12-14(6-9)29-19(15(12)17(22)25)24-20(28)23-18(26)13-8-11(21)7-10(2)16(13)27-3/h7-9H,4-6H2,1-3H3,(H2,22,25)(H2,23,24,26,28)/t9-/m0/s1
InChIKeyHKRUENZFYNIWST-VIFPVBQESA-N
XLogP4.18
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.18
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-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124542342
(6R)-2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124542359
(6S)-2-[(4-bromobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1355197
2-[(3,5-dibromo-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17314595
(6S)-2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30581837
2-[(2-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4224915
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxy-3-methylbenzamide
CID 3958355
(6R)-6-methyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1396218
(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334
2-[(5-bromo-2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3656281
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40861015) is (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2.
What is the InChIKey of (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is HKRUENZFYNIWST-VIFPVBQESA-N. The full InChI is InChI=1S/C20H22BrN3O3S2/c1-9-4-5-12-14(6-9)29-19(15(12)17(22)25)24-20(28)23-18(26)13-8-11(21)7-10(2)16(13)27-3/h7-9H,4-6H2,1-3H3,(H2,22,25)(H2,23,24,26,28)/t9-/m0/s1.
What are the key properties of (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 496.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40861015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).