N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C26H30N2O5S2 — CID 6554459

About N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 6554459) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
• PubChem CID: 6554459
• Molecular Formula: C26H30N2O5S2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
• SMILES: Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC[C@H](C)C4)c(C)c2cc1C
• InChI: InChI=1S/C26H30N2O5S2/c1-13-5-6-18-21(9-13)34-26(22(18)24(29)27-17-7-8-35(31,32)12-17)28-25(30)23-16(4)19-10-14(2)15(3)11-20(19)33-23/h10-11,13,17H,5-9,12H2,1-4H3,(H,27,29)(H,28,30)/t13-,17+/m0/s1
• InChIKey: KJLWNWUGVFVTDI-SUMWQHHRSA-N
• XLogP: 4.71
• TPSA: 105.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 6554459) is N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC[C@H](C)C4)c(C)c2cc1C.

What is the InChIKey of N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

The InChIKey is KJLWNWUGVFVTDI-SUMWQHHRSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-13-5-6-18-21(9-13)34-26(22(18)24(29)27-17-7-8-35(31,32)12-17)28-25(30)23-16(4)19-10-14(2)15(3)11-20(19)33-23/h10-11,13,17H,5-9,12H2,1-4H3,(H,27,29)(H,28,30)/t13-,17+/m0/s1.

What are the key properties of N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?

N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6554459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).