N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide

C27H45N7O4S3 — CID 89246214

IUPACN-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide
SMILESC=C(N[C@@H](c1cc(CCCCN2CCN(C)CC2)co1)C(C)(C)C)/C(=N/c1csc(S(=O)(=O)NCC)c1O)NSN
InChIInChI=1S/C27H45N7O4S3/c1-7-29-41(36,37)26-23(35)21(18-39-26)31-25(32-40-28)19(2)30-24(27(3,4)5)22-16-20(17-38-22)10-8-9-11-34-14-12-33(6)13-15-34/h16-18,24,29-30,35H,2,7-15,28H2,1,3-6H3,(H,31,32)/t24-/m0/s1
InChIKeyYDNDZQFZBGIJCG-DEOSSOPVSA-N
MW627.90 g/mol
LogP3.95
Rot. Bonds14

About N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide

N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide (PubChem CID 89246214) has the molecular formula C27H45N7O4S3 and a molecular weight of 627.90 g/mol. Its IUPAC name is N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide.

Molecular Properties

Compound NameN-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide
PubChem CID89246214
Molecular FormulaC27H45N7O4S3
Molecular Weight627.90 g/mol
Exact Mass627.27
IUPAC NameN-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide
SMILESC=C(N[C@@H](c1cc(CCCCN2CCN(C)CC2)co1)C(C)(C)C)/C(=N/c1csc(S(=O)(=O)NCC)c1O)NSN
InChIInChI=1S/C27H45N7O4S3/c1-7-29-41(36,37)26-23(35)21(18-39-26)31-25(32-40-28)19(2)30-24(27(3,4)5)22-16-20(17-38-22)10-8-9-11-34-14-12-33(6)13-15-34/h16-18,24,29-30,35H,2,7-15,28H2,1,3-6H3,(H,31,32)/t24-/m0/s1
InChIKeyYDNDZQFZBGIJCG-DEOSSOPVSA-N
XLogP3.95
TPSA148.46 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.90
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
The IUPAC name of N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide (CID 89246214) is N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide.
What is the SMILES notation for N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
The canonical SMILES for N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide is C=C(N[C@@H](c1cc(CCCCN2CCN(C)CC2)co1)C(C)(C)C)/C(=N/c1csc(S(=O)(=O)NCC)c1O)NSN.
What is the InChIKey of N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
The InChIKey is YDNDZQFZBGIJCG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H45N7O4S3/c1-7-29-41(36,37)26-23(35)21(18-39-26)31-25(32-40-28)19(2)30-24(27(3,4)5)22-16-20(17-38-22)10-8-9-11-34-14-12-33(6)13-15-34/h16-18,24,29-30,35H,2,7-15,28H2,1,3-6H3,(H,31,32)/t24-/m0/s1.
What are the key properties of N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide has a molecular weight of 627.90 g/mol, XLogP of 3.95, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-aminosulfanyl-2-[[(1R)-2,2-dimethyl-1-[4-[4-(4-methylpiperazin-1-yl)butyl]furan-2-yl]propyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide is sourced from PubChem (CID 89246214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).