ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H31N3O3S2 — CID 92873584

About ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 92873584) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 92873584
• Molecular Formula: C27H31N3O3S2
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.18
• IUPAC Name: ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2C)sc2c1CCCC2
• InChI: InChI=1S/C27H31N3O3S2/c1-3-33-26(31)23-18-10-5-7-13-22(18)34-24(23)28-27(32)30-15-19-17-9-4-6-12-21(17)35-25(19)29-14-8-11-20(29)16(30)2/h8,11,14,16H,3-7,9-10,12-13,15H2,1-2H3,(H,28,32)/t16-/m1/s1
• InChIKey: FLUYOCCANCIKHS-MRXNPFEDSA-N
• XLogP: 6.64
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 92873584) is ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2C)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is FLUYOCCANCIKHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31N3O3S2/c1-3-33-26(31)23-18-10-5-7-13-22(18)34-24(23)28-27(32)30-15-19-17-9-4-6-12-21(17)35-25(19)29-14-8-11-20(29)16(30)2/h8,11,14,16H,3-7,9-10,12-13,15H2,1-2H3,(H,28,32)/t16-/m1/s1.

What are the key properties of ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 509.70 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(7R)-7-methyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92873584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).