N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C51H43F2N5O8S2 — CID 130315094

IUPACN-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccc(Cc3ccc4c(-c5nc(C(=O)CNC(=O)c6ccc(OC)c(OC)c6)ccc5N(C)C)csc4c3F)c(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C51H43F2N5O8S2/c1-58(2)38-17-16-37(40(60)24-55-51(62)30-13-19-42(64-4)44(22-30)66-6)57-47(38)34-26-68-49-32(34)14-10-27(45(49)53)20-28-11-15-36(56-46(28)33-25-67-48-31(33)8-7-9-35(48)52)39(59)23-54-50(61)29-12-18-41(63-3)43(21-29)65-5/h7-19,21-22,25-26H,20,23-24H2,1-6H3,(H,54,61)(H,55,62)
InChIKeyYVDRKSQGTXRUJI-UHFFFAOYSA-N
MW956.06 g/mol
LogP9.43
Rot. Bonds17

About N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 130315094) has the molecular formula C51H43F2N5O8S2 and a molecular weight of 956.06 g/mol. Its IUPAC name is N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID130315094
Molecular FormulaC51H43F2N5O8S2
Molecular Weight956.06 g/mol
Exact Mass955.25
IUPAC NameN-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2ccc(Cc3ccc4c(-c5nc(C(=O)CNC(=O)c6ccc(OC)c(OC)c6)ccc5N(C)C)csc4c3F)c(-c3csc4c(F)cccc34)n2)cc1OC
InChIInChI=1S/C51H43F2N5O8S2/c1-58(2)38-17-16-37(40(60)24-55-51(62)30-13-19-42(64-4)44(22-30)66-6)57-47(38)34-26-68-49-32(34)14-10-27(45(49)53)20-28-11-15-36(56-46(28)33-25-67-48-31(33)8-7-9-35(48)52)39(59)23-54-50(61)29-12-18-41(63-3)43(21-29)65-5/h7-19,21-22,25-26H,20,23-24H2,1-6H3,(H,54,61)(H,55,62)
InChIKeyYVDRKSQGTXRUJI-UHFFFAOYSA-N
XLogP9.43
TPSA158.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.06
LogP ≤ 59.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 130315094) is N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2ccc(Cc3ccc4c(-c5nc(C(=O)CNC(=O)c6ccc(OC)c(OC)c6)ccc5N(C)C)csc4c3F)c(-c3csc4c(F)cccc34)n2)cc1OC.
What is the InChIKey of N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is YVDRKSQGTXRUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43F2N5O8S2/c1-58(2)38-17-16-37(40(60)24-55-51(62)30-13-19-42(64-4)44(22-30)66-6)57-47(38)34-26-68-49-32(34)14-10-27(45(49)53)20-28-11-15-36(56-46(28)33-25-67-48-31(33)8-7-9-35(48)52)39(59)23-54-50(61)29-12-18-41(63-3)43(21-29)65-5/h7-19,21-22,25-26H,20,23-24H2,1-6H3,(H,54,61)(H,55,62).
What are the key properties of N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 956.06 g/mol, XLogP of 9.43, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[[3-[6-[2-[(3,4-dimethoxybenzoyl)amino]acetyl]-3-(dimethylamino)-2-pyridinyl]-7-fluoro-1-benzothiophen-6-yl]methyl]-6-(7-fluoro-1-benzothiophen-3-yl)-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 130315094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).