N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C51H41ClF2N4O11S2 — CID 130315047

IUPACN-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cc(Cl)cc(-c3csc4c(F)c(COc5cc(C(=O)CNC(=O)c6ccc(OCCO)c(OC)c6)nc(-c6csc7c(F)cccc67)c5OC)ccc34)n2)cc1OC
InChIInChI=1S/C51H41ClF2N4O11S2/c1-64-40-12-9-26(16-42(40)65-2)50(62)55-21-38(60)36-19-29(52)18-35(57-36)32-24-71-49-31(32)11-8-28(45(49)54)23-69-44-20-37(58-46(47(44)67-4)33-25-70-48-30(33)6-5-7-34(48)53)39(61)22-56-51(63)27-10-13-41(68-15-14-59)43(17-27)66-3/h5-13,16-20,24-25,59H,14-15,21-23H2,1-4H3,(H,55,62)(H,56,63)
InChIKeyYFSDNAPLACKPHF-UHFFFAOYSA-N
MW1023.49 g/mol
LogP9.38
Rot. Bonds20

About N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 130315047) has the molecular formula C51H41ClF2N4O11S2 and a molecular weight of 1023.49 g/mol. Its IUPAC name is N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID130315047
Molecular FormulaC51H41ClF2N4O11S2
Molecular Weight1023.49 g/mol
Exact Mass1022.19
IUPAC NameN-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)c2cc(Cl)cc(-c3csc4c(F)c(COc5cc(C(=O)CNC(=O)c6ccc(OCCO)c(OC)c6)nc(-c6csc7c(F)cccc67)c5OC)ccc34)n2)cc1OC
InChIInChI=1S/C51H41ClF2N4O11S2/c1-64-40-12-9-26(16-42(40)65-2)50(62)55-21-38(60)36-19-29(52)18-35(57-36)32-24-71-49-31(32)11-8-28(45(49)54)23-69-44-20-37(58-46(47(44)67-4)33-25-70-48-30(33)6-5-7-34(48)53)39(61)22-56-51(63)27-10-13-41(68-15-14-59)43(17-27)66-3/h5-13,16-20,24-25,59H,14-15,21-23H2,1-4H3,(H,55,62)(H,56,63)
InChIKeyYFSDNAPLACKPHF-UHFFFAOYSA-N
XLogP9.38
TPSA193.73 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.49
LogP ≤ 59.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-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-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 130315047) is N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)c2cc(Cl)cc(-c3csc4c(F)c(COc5cc(C(=O)CNC(=O)c6ccc(OCCO)c(OC)c6)nc(-c6csc7c(F)cccc67)c5OC)ccc34)n2)cc1OC.
What is the InChIKey of N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is YFSDNAPLACKPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41ClF2N4O11S2/c1-64-40-12-9-26(16-42(40)65-2)50(62)55-21-38(60)36-19-29(52)18-35(57-36)32-24-71-49-31(32)11-8-28(45(49)54)23-69-44-20-37(58-46(47(44)67-4)33-25-70-48-30(33)6-5-7-34(48)53)39(61)22-56-51(63)27-10-13-41(68-15-14-59)43(17-27)66-3/h5-13,16-20,24-25,59H,14-15,21-23H2,1-4H3,(H,55,62)(H,56,63).
What are the key properties of N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 1023.49 g/mol, XLogP of 9.38, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-6-[7-fluoro-6-[[2-(7-fluoro-1-benzothiophen-3-yl)-6-[2-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]acetyl]-3-methoxy-4-pyridinyl]oxymethyl]-1-benzothiophen-3-yl]-2-pyridinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 130315047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).