N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

C26H30N6O4S — CID 122180979

IUPACN-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccoc4)cs3)cn2C)cn1C
InChIInChI=1S/C26H30N6O4S/c1-30(2)8-5-7-27-24(33)21-11-19(13-31(21)3)28-25(34)22-12-20(14-32(22)4)29-26(35)23-10-18(16-37-23)17-6-9-36-15-17/h6,9-16H,5,7-8H2,1-4H3,(H,27,33)(H,28,34)(H,29,35)
InChIKeyPSTYCPQEOPGGPD-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.87
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide

N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 122180979) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID122180979
Molecular FormulaC26H30N6O4S
Molecular Weight522.63 g/mol
Exact Mass522.20
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccoc4)cs3)cn2C)cn1C
InChIInChI=1S/C26H30N6O4S/c1-30(2)8-5-7-27-24(33)21-11-19(13-31(21)3)28-25(34)22-12-20(14-32(22)4)29-26(35)23-10-18(16-37-23)17-6-9-36-15-17/h6,9-16H,5,7-8H2,1-4H3,(H,27,33)(H,28,34)(H,29,35)
InChIKeyPSTYCPQEOPGGPD-UHFFFAOYSA-N
XLogP3.87
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide (CID 122180979) is N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(-c4ccoc4)cs3)cn2C)cn1C.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is PSTYCPQEOPGGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-30(2)8-5-7-27-24(33)21-11-19(13-31(21)3)28-25(34)22-12-20(14-32(22)4)29-26(35)23-10-18(16-37-23)17-6-9-36-15-17/h6,9-16H,5,7-8H2,1-4H3,(H,27,33)(H,28,34)(H,29,35).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide?
N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[4-[[4-(furan-3-yl)thiophene-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 122180979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).