methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H30N2O4S3 — CID 40631664

IUPACmethyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CC[C@H](C(C)(C)C)C4)sc2c1
InChIInChI=1S/C25H30N2O4S3/c1-6-31-15-8-10-17-19(12-15)34-24(26-17)32-13-20(28)27-22-21(23(29)30-5)16-9-7-14(25(2,3)4)11-18(16)33-22/h8,10,12,14H,6-7,9,11,13H2,1-5H3,(H,27,28)/t14-/m0/s1
InChIKeyKNBBNVWUIVOBHK-AWEZNQCLSA-N
MW518.73 g/mol
LogP6.42
Rot. Bonds7

About methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40631664) has the molecular formula C25H30N2O4S3 and a molecular weight of 518.73 g/mol. Its IUPAC name is methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40631664
Molecular FormulaC25H30N2O4S3
Molecular Weight518.73 g/mol
Exact Mass518.14
IUPAC Namemethyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CC[C@H](C(C)(C)C)C4)sc2c1
InChIInChI=1S/C25H30N2O4S3/c1-6-31-15-8-10-17-19(12-15)34-24(26-17)32-13-20(28)27-22-21(23(29)30-5)16-9-7-14(25(2,3)4)11-18(16)33-22/h8,10,12,14H,6-7,9,11,13H2,1-5H3,(H,27,28)/t14-/m0/s1
InChIKeyKNBBNVWUIVOBHK-AWEZNQCLSA-N
XLogP6.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4069316
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 5191150
methyl 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
methyl 6-tert-butyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3915517
methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2793131
methyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4258414
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894571
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3569265
ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3399169

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40631664) is methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CC[C@H](C(C)(C)C)C4)sc2c1.
What is the InChIKey of methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KNBBNVWUIVOBHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H30N2O4S3/c1-6-31-15-8-10-17-19(12-15)34-24(26-17)32-13-20(28)27-22-21(23(29)30-5)16-9-7-14(25(2,3)4)11-18(16)33-22/h8,10,12,14H,6-7,9,11,13H2,1-5H3,(H,27,28)/t14-/m0/s1.
What are the key properties of methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 518.73 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-tert-butyl-2-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40631664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).